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PUBCHEM-ZINC00335011

 MMsINC code: MMs02657543
Type: Neutral
Formula: C7H6INO2
SMILES:   Ic1cccnc1C(OC)=O
InChI:   InChI=1/C7H6INO2/c1-11-7(10)6-5(8)3-2-4-9-6/h2-4H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.034 g/mol  logS: -1.65291  SlogP: 1.4728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135078  Sterimol/B1: 2.37486  Sterimol/B2: 2.37525  Sterimol/B3: 3.63646
  Sterimol/B4: 5.81615  Sterimol/L: 11.0298 
 
 Surface and Volume Properties
  Accessible surface: 355.526  Positive charged surface: 203.56  Negative charged surface: 151.966  Volume: 161.625
  Hydrophobic surface: 307.374  Hydrophilic surface: 48.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.